GENERAL INFO

Title: 000045357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 1 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1135.70564071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6638 2.0458 -1.1499 2.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5873 -116.7509 -111.8448 -15.1153 4.6004 5.6186

JOB |

Energies

Energy Value Units
SCF Done: -1135.70553569 Eh
Zero-point correction 0.331031 Eh
Thermal correction to Energy 0.350940 Eh
Thermal correction to Enthalpy 0.351884 Eh
Thermal correction to Gibbs Free Energy 0.278636 Eh
Sum of electronic and zero-point Energies -1135.374505 Eh
Sum of electronic and thermal Energies -1135.354596 Eh
Sum of electronic and thermal Enthalpies -1135.353652 Eh
Sum of electronic and thermal Free Energies -1135.426899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8381 -2.1090 0.8928 2.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1345 -115.4206 -110.4122 15.3130 -2.9995 3.9633

Report data Creative Commons License
This HTML file Creative Commons License